| Canonical Smiles | C1=CC(=CC(=C1)OCC(F)F)C=O |
|---|---|
| IUPAC Name | 3-(2,2-difluoroethoxy)benzaldehyde |
| InChIKey | MBMWQKCLNFZJSF-UHFFFAOYSA-N |
| INCHI | 1S/C9H8F2O2/c10-9(11)6-13-8-3-1-2-7(4-8)5-12/h1-5,9H,6H2 |
| Isomeric SMILES | C1=CC(=CC(=C1)OCC(F)F)C=O |
| PubChem CID | 21071453 |
| Molecular Weight | 186.16 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | Phenoxy compounds Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Benzaldehyde - Phenol ether - Benzoyl - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Ether - Aldehyde - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 186.150 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 186.049 Da |
| Monoisotopic Mass | 186.049 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 162.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
